(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C18H25N3O5S — CID 72937339

IUPAC(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)CCOc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O5S/c1-19(2)18(23)21-10-9-20(15-12-27(24,25)13-16(15)21)17(22)8-11-26-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyDJBBYTSTHNYFRW-JKSUJKDBSA-N
MW395.48 g/mol
LogP0.45
Rot. Bonds4

About (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 72937339) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID72937339
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)CCOc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H25N3O5S/c1-19(2)18(23)21-10-9-20(15-12-27(24,25)13-16(15)21)17(22)8-11-26-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyDJBBYTSTHNYFRW-JKSUJKDBSA-N
XLogP0.45
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Related Compounds

1-[(4aR,7aS)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-phenoxypropan-1-one
CID 72939285
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-phenoxypropan-1-one
CID 110290051
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[2-(2-oxo-1-pyridinyl)acetyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70745100
1-[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[ethyl(methyl)amino]ethanone
CID 70719696
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70754721
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-5-phenylpentan-1-one
CID 70762900
1-[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4-phenylmethoxybutan-1-one
CID 133110960
1-(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-3-phenoxypropan-1-one
CID 131662995
N-[(2S)-3-methylbutan-2-yl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 94521670
1-[(4aS,7aR)-6,6-dioxo-1-[(4-phenoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 70710165

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 72937339) is (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CN(C)C(=O)N1CCN(C(=O)CCOc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is DJBBYTSTHNYFRW-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-19(2)18(23)21-10-9-20(15-12-27(24,25)13-16(15)21)17(22)8-11-26-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(3-phenoxypropanoyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 72937339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).